Crystallography Open Database

Information card for entry 1517776

Preview

Coordinates	1517776.cif

Structure parameters

Formula	C80 H66 Cu2 I2 N2 P2 S2
Calculated formula	C80 H66 Cu2 I2 N2 P2 S2
SMILES	I[Cu]1([S](CC[S]2[Cu](I)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[N](c3c2cccc3)=CC=C(c2ccccc2)c2ccccc2)c2ccccc2[N]1=CC=C(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Copper(I) complexes of new N2S2 donor Schiff-base ligands derived from 1,2-bis-(2-amino-phenylsulfanyl)ethane
Authors of publication	Mehdi Amirnasr; Mahdieh Rasouli; Kurt Mereiter
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	230 - 235
a	11.3953 ± 0.0002 Å
b	11.5651 ± 0.0002 Å
c	15.9616 ± 0.0002 Å
α	104.802 ± 0.001°
β	93.537 ± 0.001°
γ	119.176 ± 0.001°
Cell volume	1731.95 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517776.cif
123886	2014-09-16	cif/ Adding structures of 1517776 via cif-deposit CGI script.	1517776.cif